(4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride

C9H11ClN4O3 — CID 135568384

IUPAC(4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]C(=O)Nc1ccc(C(=O)O)cc1.[Cl-]
InChIInChI=1S/C9H10N4O3.ClH/c10-8(11)13-9(16)12-6-3-1-5(2-4-6)7(14)15;/h1-4H,(H,14,15)(H5,10,11,12,13,16);1H
InChIKeyJXGIYPVKSQWSJR-UHFFFAOYSA-N
MW258.67 g/mol
LogP-4.73
Rot. Bonds2

About (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride

(4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride (PubChem CID 135568384) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.67 g/mol. Its IUPAC name is (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Name(4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride
PubChem CID135568384
Molecular FormulaC9H11ClN4O3
Molecular Weight258.67 g/mol
Exact Mass258.05
IUPAC Name(4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]C(=O)Nc1ccc(C(=O)O)cc1.[Cl-]
InChIInChI=1S/C9H10N4O3.ClH/c10-8(11)13-9(16)12-6-3-1-5(2-4-6)7(14)15;/h1-4H,(H,14,15)(H5,10,11,12,13,16);1H
InChIKeyJXGIYPVKSQWSJR-UHFFFAOYSA-N
XLogP-4.73
TPSA132.41 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 5-4.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride?
The IUPAC name of (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride (CID 135568384) is (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride.
What is the SMILES notation for (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride?
The canonical SMILES for (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride is NC(N)=[NH+]C(=O)Nc1ccc(C(=O)O)cc1.[Cl-].
What is the InChIKey of (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride?
The InChIKey is JXGIYPVKSQWSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3.ClH/c10-8(11)13-9(16)12-6-3-1-5(2-4-6)7(14)15;/h1-4H,(H,14,15)(H5,10,11,12,13,16);1H.
What are the key properties of (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride?
(4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride has a molecular weight of 258.67 g/mol, XLogP of -4.73, 2 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyphenyl)carbamoyl-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 135568384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).